8OXX

Transglutaminase 3 in complex with inhibitor Z-don and DH patient-derived Fab DH63-B02

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	79.271, 65.005, 90.908
Unit cell angles	90.00, 96.85, 90.00

Refinement procedure

Resolution	52.804 - 2.500
Rwork	0.154
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.652
Data reduction software	XDS (20220110)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.804	52.750	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.100	0.031	0.576
Rmeas	0.135	0.041	0.776
Rpim	0.090	0.028	0.516
Number of reflections	30234	724	3536
<I/σ(I)>	8.9
Completeness [%]	94.6
Redundancy	3.7	3.5	3.9
CC(1/2)	0.994	0.998	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	298	0.1M Hepes-mops pH 7.1, 22% ethylene glycol, 11% PEG8000, 8 mM CaCl2, 8 mM MgCl2